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(6,8-Dichloro-3-thioxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)-N-methyl-N-(2-methylbenzyl)methanaminium
Cc1ccccc1C[NH+](C)Cn2c(=S)n3cc(cc(c3n2)Cl)Cl
InChI=1S/C16H16Cl2N4S/c1-11-5-3-4-6-12(11)8-20(2)10-22-16(23)21-9-13(17)7-14(18)15(21)19-22/h3-7,9H,8,10H2,1-2H3/p+1
JEHXJGFDSZLPLV-UHFFFAOYSA-O
CSID:1868344, http://www.chemspider.com/Chemical-Structure.1868344.html (accessed 00:41, Aug 3, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.43 (Adapted Stein & Brown method) Melting Pt (deg C): 204.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-010 (Modified Grain method) Subcooled liquid VP: 7.18E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.07971 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.439E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -6.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4095 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6573 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2558 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7974 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.57E-006 Pa (7.18E-008 mm Hg) Log Koa (Koawin est ): 11.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.313 Octanol/air (Koa) model: 0.193 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.9498 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.755 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.016564 E-17 cm3/molecule-sec Half-Life = 69.187 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.996E+004 Log Koc: 4.602 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.615 (BCF = 4120) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 1.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.049E+004 hours (3771 days) Half-Life from Model Lake : 9.874E+005 hours (4.114E+004 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00845 1.51 1000 Water 2.43 4.32e+003 1000 Soil 57.2 8.64e+003 1000 Sediment 40.3 3.89e+004 0 Persistence Time: 7.76e+003 hr
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